tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate

C19H33FO3Si — CID 10948275

About tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate

tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate (PubChem CID 10948275) has the molecular formula C19H33FO3Si and a molecular weight of 356.55 g/mol. Its IUPAC name is tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

• Compound Name: tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate
• PubChem CID: 10948275
• Molecular Formula: C19H33FO3Si
• Molecular Weight: 356.55 g/mol
• Exact Mass: 356.22
• IUPAC Name: tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate
• SMILES: CC(C)(C)OC(=O)/C=C1\C[C@@H](O[Si](C)(C)C(C)(C)C)CC=C1CF
• InChI: InChI=1S/C19H33FO3Si/c1-18(2,3)22-17(21)12-15-11-16(10-9-14(15)13-20)23-24(7,8)19(4,5)6/h9,12,16H,10-11,13H2,1-8H3/b15-12+/t16-/m0/s1
• InChIKey: RAYFKPKIWNBKGK-STTHAQSSSA-N
• XLogP: 5.33
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate?

The IUPAC name of tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate (CID 10948275) is tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate.

What is the SMILES notation for tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate?

The canonical SMILES for tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate is CC(C)(C)OC(=O)/C=C1\C[C@@H](O[Si](C)(C)C(C)(C)C)CC=C1CF.

What is the InChIKey of tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate?

The InChIKey is RAYFKPKIWNBKGK-STTHAQSSSA-N. The full InChI is InChI=1S/C19H33FO3Si/c1-18(2,3)22-17(21)12-15-11-16(10-9-14(15)13-20)23-24(7,8)19(4,5)6/h9,12,16H,10-11,13H2,1-8H3/b15-12+/t16-/m0/s1.

What are the key properties of tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate?

tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 356.55 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(fluoromethyl)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 10948275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).